3-[3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]aniline

• ChemBase ID: 124027
• Molecular Formular: C11H11N7
• Molecular Mass: 241.25194
• Monoisotopic Mass: 241.10759339
• SMILES: n1c(n[nH]c1c1cc(N)ccc1)Cn1ncnc1
• Canonical SMILES: Nc1cccc(c1)c1[nH]nc(n1)Cn1cncn1
• InChI: InChI=1S/C11H11N7/c12-9-3-1-2-8(4-9)11-15-10(16-17-11)5-18-7-13-6-14-18/h1-4,6-7H,5,12H2,(H,15,16,17)
• InChIKey: UCDMHZRQIUVJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]aniline
• IUPAC Traditional name: 3-[5-(1,2,4-triazol-1-ylmethyl)-2H-1,2,4-triazol-3-yl]aniline
• Synonyms: 3-(3-((1H-1,2,4-triazol-1-yl)methyl)-1H-1,2,4-triazol-5-yl)aniline

Database IDs

• PubChem SID: 162218380
• PubChem CID: 43840074

CALCULATED PROPERTIES

• Acid pKa: 11.049175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.68815374
• LogD (pH = 7.4): 0.6911318
• Log P: 0.6912657
• Molar Refractivity: 90.9223 cm^3
• Polarizability: 24.950027 Å^3
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true